3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

C26H28N4O4 — CID 46062278

IUPAC3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCOc1ccccc1Cn1cnc2c1c(=O)n(CC1CCCO1)c(=O)n2-c1c(C)cccc1C
InChIInChI=1S/C26H28N4O4/c1-17-8-6-9-18(2)22(17)30-24-23(25(31)29(26(30)32)15-20-11-7-13-34-20)28(16-27-24)14-19-10-4-5-12-21(19)33-3/h4-6,8-10,12,16,20H,7,11,13-15H2,1-3H3
InChIKeyZDFFVDMKDRODFY-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.20
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (PubChem CID 46062278) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
PubChem CID46062278
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCOc1ccccc1Cn1cnc2c1c(=O)n(CC1CCCO1)c(=O)n2-c1c(C)cccc1C
InChIInChI=1S/C26H28N4O4/c1-17-8-6-9-18(2)22(17)30-24-23(25(31)29(26(30)32)15-20-11-7-13-34-20)28(16-27-24)14-19-10-4-5-12-21(19)33-3/h4-6,8-10,12,16,20H,7,11,13-15H2,1-3H3
InChIKeyZDFFVDMKDRODFY-UHFFFAOYSA-N
XLogP3.20
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
methyl 4-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzoate
CID 46061876
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
3-(2,6-dimethylphenyl)-1-(oxolan-2-ylmethyl)-7-(1-phenylethyl)purine-2,6-dione
CID 42862960
3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060680
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
3-(2-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990617

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (CID 46062278) is 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is COc1ccccc1Cn1cnc2c1c(=O)n(CC1CCCO1)c(=O)n2-c1c(C)cccc1C.
What is the InChIKey of 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The InChIKey is ZDFFVDMKDRODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17-8-6-9-18(2)22(17)30-24-23(25(31)29(26(30)32)15-20-11-7-13-34-20)28(16-27-24)14-19-10-4-5-12-21(19)33-3/h4-6,8-10,12,16,20H,7,11,13-15H2,1-3H3.
What are the key properties of 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione has a molecular weight of 460.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-7-[(2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46062278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).